N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide

C19H24N4O3S — CID 109331362

IUPACN-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(NCCCc2ccccc2)n1
InChIInChI=1S/C19H24N4O3S/c1-14-12-17(18(24)22-16-9-11-27(25,26)13-16)23-19(21-14)20-10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyCPFCMAUQTRKLHN-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.75
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide (PubChem CID 109331362) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
PubChem CID109331362
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(NCCCc2ccccc2)n1
InChIInChI=1S/C19H24N4O3S/c1-14-12-17(18(24)22-16-9-11-27(25,26)13-16)23-19(21-14)20-10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyCPFCMAUQTRKLHN-UHFFFAOYSA-N
XLogP1.75
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109322833
N-cycloheptyl-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109332449
2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331363
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109327230
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112923037
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331364
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110852773
2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331384
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331382
N-(2,5-dimethylphenyl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109332465
N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259509
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330861

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide (CID 109331362) is N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide is Cc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(NCCCc2ccccc2)n1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The InChIKey is CPFCMAUQTRKLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-14-12-17(18(24)22-16-9-11-27(25,26)13-16)23-19(21-14)20-10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H,22,24)(H,20,21,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109331362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).